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利用量子化学方法对酰胺类驱避化合物与嗅觉引诱物L-乳酸之间的缔合作用进行了定量计算,再利用定量构效关系手段研究了该作用对驱避活性的影响。应用GAUSSIAN软件,计算了酰胺类驱避化合物与L-乳酸之间的缔合能量和几何参数;借助AMPAC和CODESSA软件计算获得各类描述符;使用CODESSA软件中的启发式回归方法建立了描述符与驱避活性之间的定量构效关系模型。结果表明:酰胺类驱避化合物与L-乳酸之间存在中等强度的氢键作用,氢键作用的能量约为20KJ/mol,作用距离在(2.0~2.2)A之间,角度在130°~180°之间。定量构效关系计算获得了一个R~2为0.7345的四描述符模型,模型检验结果理想,该模型中有2个描述符来自缔合体,表明酰胺类驱避化合物与L-乳酸的缔合对驱避活性存在显著影响。本研究为驱避化合物与引诱物存在缔合作用并对驱避活性存在影响的观点提供了支持,也为蚊虫驱避机理研究提供了新思路。
Quantitative chemical structure was used to calculate the association between amide repellent compound and olfactory attractant L-lactic acid. Quantitative structure-activity relationship was used to study the effect of repellent activity on repellent activity. GAUSSIAN software was used to calculate the association energies and geometrical parameters between amide repellent compounds and L-lactic acid. Various descriptors were obtained by AMPAC and CODESSA software. The descriptors were constructed using heuristic regression in CODESSA software And repellent activity between the quantitative structure-activity relationship model. The results showed that there was a moderate hydrogen bond between amide repellent compound and L - lactic acid, the energy of hydrogen bonding was about 20KJ / mol, the interaction distance was between (2.0 ~ 2.2) A and the angle was between 130 ° ~ 180 °. Quantitative structure-activity relationship was calculated to obtain a four-descriptor model with R ~ 2 of 0.7345. The model test results were satisfactory. There were two descriptors in the model from the association, indicating that the associative pairs of amide repellent compounds and L-lactic acid Repellent activity there is a significant impact. The research provided support for repelling the association between compounds and attractants and had an impact on repellent activity, and provided a new idea for the study of mosquito repellent mechanism.